7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene

C28H18S — CID 123942488

IUPAC7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
SMILESC(=Cc1cc2ccc3c4cc5ccccc5cc4ccc3c2s1)c1ccccc1
InChIInChI=1S/C28H18S/c1-2-6-19(7-3-1)10-13-24-17-23-12-14-25-26(28(23)29-24)15-11-22-16-20-8-4-5-9-21(20)18-27(22)25/h1-18H
InChIKeyIGJWALCYUHRDLC-UHFFFAOYSA-N
MW386.52 g/mol
LogP8.53
Rot. Bonds2

About 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene

7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene (PubChem CID 123942488) has the molecular formula C28H18S and a molecular weight of 386.52 g/mol. Its IUPAC name is 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
PubChem CID123942488
Molecular FormulaC28H18S
Molecular Weight386.52 g/mol
Exact Mass386.11
IUPAC Name7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
SMILESC(=Cc1cc2ccc3c4cc5ccccc5cc4ccc3c2s1)c1ccccc1
InChIInChI=1S/C28H18S/c1-2-6-19(7-3-1)10-13-24-17-23-12-14-25-26(28(23)29-24)15-11-22-16-20-8-4-5-9-21(20)18-27(22)25/h1-18H
InChIKeyIGJWALCYUHRDLC-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 12657600
2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
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3-[(Z)-2-phenylethenyl]chrysene
CID 14241298
7,17-bis(2-tetracen-2-ylethenyl)-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),16-nonaene
CID 76589926
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
CID 89117119
1-[2-[(E)-2-phenylethenyl]phenyl]anthracene
CID 22052929
2-[2-[4-(2-tetracen-2-ylethenyl)phenyl]ethenyl]tetracene
CID 76589902
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
4-[(E)-2-phenylethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 122208058

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The IUPAC name of 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene (CID 123942488) is 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene.
What is the SMILES notation for 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The canonical SMILES for 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene is C(=Cc1cc2ccc3c4cc5ccccc5cc4ccc3c2s1)c1ccccc1.
What is the InChIKey of 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The InChIKey is IGJWALCYUHRDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S/c1-2-6-19(7-3-1)10-13-24-17-23-12-14-25-26(28(23)29-24)15-11-22-16-20-8-4-5-9-21(20)18-27(22)25/h1-18H.
What are the key properties of 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene has a molecular weight of 386.52 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene is sourced from PubChem (CID 123942488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).